ethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate

C25H29FN6O5S — CID 123162146

IUPACethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate
SMILES[H]/N=C(\S/C(Cc1ccc(F)cc1)=N/[H])c1cn2c(c(O)c1=O)C(=O)N(C)C1(CCN(C(=O)OCC)CC1)N2C
InChIInChI=1S/C25H29FN6O5S/c1-4-37-24(36)31-11-9-25(10-12-31)29(2)23(35)19-21(34)20(33)17(14-32(19)30(25)3)22(28)38-18(27)13-15-5-7-16(26)8-6-15/h5-8,14,27-28,34H,4,9-13H2,1-3H3/b27-18+,28-22-
InChIKeyUHPYVQQBPOGYBS-NNXDEZKMSA-N
MW544.61 g/mol
LogP2.57
Rot. Bonds4

About ethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate

ethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate (PubChem CID 123162146) has the molecular formula C25H29FN6O5S and a molecular weight of 544.61 g/mol. Its IUPAC name is ethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate.

Molecular Properties

Compound Nameethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate
PubChem CID123162146
Molecular FormulaC25H29FN6O5S
Molecular Weight544.61 g/mol
Exact Mass544.19
IUPAC Nameethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate
SMILES[H]/N=C(\S/C(Cc1ccc(F)cc1)=N/[H])c1cn2c(c(O)c1=O)C(=O)N(C)C1(CCN(C(=O)OCC)CC1)N2C
InChIInChI=1S/C25H29FN6O5S/c1-4-37-24(36)31-11-9-25(10-12-31)29(2)23(35)19-21(34)20(33)17(14-32(19)30(25)3)22(28)38-18(27)13-15-5-7-16(26)8-6-15/h5-8,14,27-28,34H,4,9-13H2,1-3H3/b27-18+,28-22-
InChIKeyUHPYVQQBPOGYBS-NNXDEZKMSA-N
XLogP2.57
TPSA143.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate?
The IUPAC name of ethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate (CID 123162146) is ethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate.
What is the SMILES notation for ethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate?
The canonical SMILES for ethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate is [H]/N=C(\S/C(Cc1ccc(F)cc1)=N/[H])c1cn2c(c(O)c1=O)C(=O)N(C)C1(CCN(C(=O)OCC)CC1)N2C.
What is the InChIKey of ethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate?
The InChIKey is UHPYVQQBPOGYBS-NNXDEZKMSA-N. The full InChI is InChI=1S/C25H29FN6O5S/c1-4-37-24(36)31-11-9-25(10-12-31)29(2)23(35)19-21(34)20(33)17(14-32(19)30(25)3)22(28)38-18(27)13-15-5-7-16(26)8-6-15/h5-8,14,27-28,34H,4,9-13H2,1-3H3/b27-18+,28-22-.
What are the key properties of ethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate?
ethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate has a molecular weight of 544.61 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate is sourced from PubChem (CID 123162146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).